2-[1-methyl-4-(oxan-4-yl)-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl]acetic acid

• ChemBase编号: 742180
• 分子式: C17H29N3O4
• 平均质量: 339.42986
• 单一同位素质量: 339.21580642
• SMILES: N1(C(=O)CCC2(N(CCN(C2)C2CCOCC2)C)CC1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCC2(CCC1=O)CN(CCN2C)C1CCOCC1
• InChI: InChI=1S/C17H29N3O4/c1-18-8-9-20(14-3-10-24-11-4-14)13-17(18)5-2-15(21)19(7-6-17)12-16(22)23/h14H,2-13H2,1H3,(H,22,23)
• InChIKey: GFTHDSIZVZMQMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-methyl-4-(oxan-4-yl)-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl]acetic acid
• IUPAC传统名: [1-methyl-4-(oxan-4-yl)-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl]acetic acid
• 别名: [1-methyl-10-oxo-4-(tetrahydro-2H-pyran-4-yl)-1,4,9-triazaspiro[5.6]dodec-9-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.3910234
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7514699
• LogD (pH = 7.4): -3.741289
• Log P: -3.7397056
• 摩尔折射率: 90.2091 cm^3
• 极化性: 35.365902 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.73
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 3